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Density functional theory study of chemical composition influence on the acidity of H-MCM-22 zeolite
Wang, Y; Yang, G; Zhou, DH; Bao, XH
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2004-11-25
DOI10.1021/jp049384w
108期:47页:18228-18233
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]ISOMORPHOUSLY SUBSTITUTED ZSM-5 ; PROTON AFFINITY DIFFERENCES ; MCM-22 ZEOLITE ; AB-INITIO ; SURFACE-ACIDITY ; BETA-ZEOLITE ; SI/AL RATIO ; AL ; STRENGTH ; SITES
英文摘要In this work, the influence of the chemical composition (species and number of trivalent substitution atoms) on the acidity of the isomorphously substituted MCM-22 zeolite was investigated in detail by density functional theory. By calculating the proton affinity and NH3 adsorption energy, it was found that the acidity of the MCM-22 zeolite decreased with increasing number of trivalent substitution atoms introduced into the zeolite framework. Moreover, the acidity of the substituted MCM-22 increased in the sequence of B-MCM-22 < Fe-MCM-22 < Al-MCM-22, independent of the number of trivalent substitution atoms. The calculation results also showed that when Fe or B elements were incorporated into the framework of the aluminosilicate MCM-22 zeolite, the proton affinity of MCM-22 zeolite decreased in the order of B-MCM-22 > [Al,B]-MCM-22 > Fe-MCM-22 > [Al,Fe]-MCM-22 > Al-MCM-22. All these results were in good agreement with the experimental results.
语种英语
WOS记录号WOS:000225227700019
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被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139359
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
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GB/T 7714
Wang, Y,Yang, G,Zhou, DH,et al. Density functional theory study of chemical composition influence on the acidity of H-MCM-22 zeolite[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2004,108(47):18228-18233.
APA Wang, Y,Yang, G,Zhou, DH,&Bao, XH.(2004).Density functional theory study of chemical composition influence on the acidity of H-MCM-22 zeolite.JOURNAL OF PHYSICAL CHEMISTRY B,108(47),18228-18233.
MLA Wang, Y,et al."Density functional theory study of chemical composition influence on the acidity of H-MCM-22 zeolite".JOURNAL OF PHYSICAL CHEMISTRY B 108.47(2004):18228-18233.
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